7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C27H34N6O3 — CID 146442641

About 7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 146442641) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• PubChem CID: 146442641
• Molecular Formula: C27H34N6O3
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.27
• IUPAC Name: 7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• SMILES: C=CC(=O)N1CCN(C(CC2CC2)c2ccc(C(C)Nc3ncc4c(n3)N(C)C(=O)OC4)cc2)CC1
• InChI: InChI=1S/C27H34N6O3/c1-4-24(34)33-13-11-32(12-14-33)23(15-19-5-6-19)21-9-7-20(8-10-21)18(2)29-26-28-16-22-17-36-27(35)31(3)25(22)30-26/h4,7-10,16,18-19,23H,1,5-6,11-15,17H2,2-3H3,(H,28,29,30)
• InChIKey: BHYQNYPMHHWOHO-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The IUPAC name of 7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 146442641) is 7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

What is the SMILES notation for 7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The canonical SMILES for 7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CCN(C(CC2CC2)c2ccc(C(C)Nc3ncc4c(n3)N(C)C(=O)OC4)cc2)CC1.

What is the InChIKey of 7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The InChIKey is BHYQNYPMHHWOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-4-24(34)33-13-11-32(12-14-33)23(15-19-5-6-19)21-9-7-20(8-10-21)18(2)29-26-28-16-22-17-36-27(35)31(3)25(22)30-26/h4,7-10,16,18-19,23H,1,5-6,11-15,17H2,2-3H3,(H,28,29,30).

What are the key properties of 7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 490.61 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 146442641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).